3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one

C20H27N3O3S — CID 135544787

IUPAC3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc(O)cc(=O)n2C2CCCC2)c1C
InChIInChI=1S/C20H27N3O3S/c1-4-9-22-13(2)10-16(14(22)3)17(24)12-27-20-21-18(25)11-19(26)23(20)15-7-5-6-8-15/h10-11,15,25H,4-9,12H2,1-3H3
InChIKeyXGJNWCCUQQCPRY-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.87
Rot. Bonds7

About 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one

3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one (PubChem CID 135544787) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
PubChem CID135544787
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc(O)cc(=O)n2C2CCCC2)c1C
InChIInChI=1S/C20H27N3O3S/c1-4-9-22-13(2)10-16(14(22)3)17(24)12-27-20-21-18(25)11-19(26)23(20)15-7-5-6-8-15/h10-11,15,25H,4-9,12H2,1-3H3
InChIKeyXGJNWCCUQQCPRY-UHFFFAOYSA-N
XLogP3.87
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one (CID 135544787) is 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one is CCCn1c(C)cc(C(=O)CSc2nc(O)cc(=O)n2C2CCCC2)c1C.
What is the InChIKey of 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
The InChIKey is XGJNWCCUQQCPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-9-22-13(2)10-16(14(22)3)17(24)12-27-20-21-18(25)11-19(26)23(20)15-7-5-6-8-15/h10-11,15,25H,4-9,12H2,1-3H3.
What are the key properties of 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one has a molecular weight of 389.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 135544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).